N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine

C18H22ClNS — CID 63809010

IUPACN-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1cccc(CSc2cccc(Cl)c2CNC(C)C)c1
InChIInChI=1S/C18H22ClNS/c1-13(2)20-11-16-17(19)8-5-9-18(16)21-12-15-7-4-6-14(3)10-15/h4-10,13,20H,11-12H2,1-3H3
InChIKeyHGPTWGHJNWVYKN-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.44
Rot. Bonds6

About N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine

N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 63809010) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID63809010
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1cccc(CSc2cccc(Cl)c2CNC(C)C)c1
InChIInChI=1S/C18H22ClNS/c1-13(2)20-11-16-17(19)8-5-9-18(16)21-12-15-7-4-6-14(3)10-15/h4-10,13,20H,11-12H2,1-3H3
InChIKeyHGPTWGHJNWVYKN-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
CID 104839253
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine
CID 55238285
tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 116687766
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 81159837
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
N-[[2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 55238292
4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
N-[(2-chloro-6-pyridin-2-ylsulfanylphenyl)methyl]propan-2-amine
CID 63804931
N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine
CID 63804574

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 63809010) is N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is Cc1cccc(CSc2cccc(Cl)c2CNC(C)C)c1.
What is the InChIKey of N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is HGPTWGHJNWVYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-13(2)20-11-16-17(19)8-5-9-18(16)21-12-15-7-4-6-14(3)10-15/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 319.90 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63809010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).